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Title: Materials Data on Cr2Se3 by Materials Project

Abstract

Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.65 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.64 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.61 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the sixth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1226456
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr2Se3; Cr-Se
OSTI Identifier:
1758095
DOI:
https://doi.org/10.17188/1758095

Citation Formats

The Materials Project. Materials Data on Cr2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758095.
The Materials Project. Materials Data on Cr2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1758095
The Materials Project. 2020. "Materials Data on Cr2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1758095. https://www.osti.gov/servlets/purl/1758095. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758095,
title = {Materials Data on Cr2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.65 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.64 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.61 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the sixth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 square pyramids.},
doi = {10.17188/1758095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}